etaconazole_RR_CONF100_water

Title:	etaconazole_RR_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209564
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF100_water
Cl	0.375399	0.991704	-2.450772
Cl	3.002256	4.375818	0.711765
O	-1.409999	-0.496034	-0.648705
O	-0.707552	-1.059511	1.414280
N	-0.020149	-3.061229	-0.421551
N	-0.897587	-3.443455	-1.353876
N	-0.780039	-4.970839	0.287680
C	-0.273246	-0.673358	0.141386
C	-2.598321	-0.700454	0.107995
C	-2.087329	-1.381222	1.372979
C	0.626432	-1.776583	-0.445319
C	0.543108	0.610049	0.254607
C	-3.367686	0.590781	0.334373
C	-2.628407	1.685119	1.087615
C	0.869545	1.402786	-0.843225
C	1.023392	1.014816	1.496320
C	1.619578	2.562664	-0.712127
C	1.779041	2.163295	1.655684
C	0.025456	-3.971719	0.552144
C	2.066198	2.933504	0.542870
C	-1.319033	-4.588891	-0.885722
H	-3.235086	-1.384544	-0.458087
H	-2.562870	-1.009270	2.281713
H	-2.233320	-2.464826	1.337427
H	1.538197	-1.849431	0.146926
H	0.915952	-1.545725	-1.468133
H	-3.694455	0.973494	-0.635704
H	-4.281018	0.321190	0.872163
H	-1.768103	2.051749	0.528828
H	-3.289637	2.535699	1.253968
H	-2.276303	1.357755	2.066922
H	0.801534	0.426092	2.373859
H	1.849768	3.162895	-1.581021
H	2.132285	2.447814	2.636454
H	0.666024	-3.875523	1.413834
H	-2.043525	-5.182524	-1.420103

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731293
Cl2	C20	1.727715
O3	C9	1.423549
O3	C8	1.395670
O4	C10	1.417388
O4	C8	1.399284
N5	C11	1.438384
N5	N6	1.336123
N5	C19	1.333849
N6	C21	1.307214
N7	C21	1.346578
N7	C19	1.310345
C8	C11	1.539724
C8	C12	1.525250
C9	C10	1.524711
C9	C13	1.520019
C9	H22	1.092656
C10	H24	1.093972
C10	H23	1.091002
C11	H25	1.089668
C11	H26	1.087780
C12	C15	1.392921
C12	C16	1.391532
C13	C14	1.520356
C13	H28	1.093651
C13	H27	1.092839
C14	H31	1.090957
C14	H30	1.090131
C14	H29	1.089396
C15	C17	1.387463
C16	C18	1.383982
C16	H32	1.079765
C17	C20	1.382754
C17	H33	1.080852
C18	C20	1.383487
C18	H34	1.080575
C19	H35	1.078003
C21	H36	1.078356

Solvation input


CPCM Dielectric	-0.02720302Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71516919	Eh
Nuclear Repulsion	2049.34908505	Eh
Electronic Energy	-3827.06425425	Eh
One Electron Energy	-6512.36861766	Eh
Two Electron Energy	2685.30436341	Eh
Potential Energy	-3550.54264212	Eh
Kinetic Energy	1772.82747292	Eh
Virial Ratio	2.00275701
Dispersion correction	-0.021941212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.96608	20.91308	-0.05301
y	-11.04314	11.72706	0.68392
z	11.27738	-9.92239	1.35499
μ [Debye]			3.86033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71516919	Eh
Final Single Point Energy	-1777.73711041
CPCM Dielectric	-0.02720302	Eh
Nuclear Repulsion	2049.34908505	Eh
Dispersion correction	-0.021941212	Eh

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